MMsINC Database Search


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MMsINC code: MMs02268582

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

OC(=O)CCC1N(CCc2c1[nH]c1c2cccc1)Cc1ccccc1

InChI:

InChI=1/C21H22N2O2/c24-20(25)11-10-19-21-17(16-8-4-5-9-18(16)22-21)12-13-23(19)14-15-6-2-1-3-7-15/h1-9,19,22H,10-14H2,(H,24,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1688 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -3.73045	SlogP: 4.49397	Reactive groups: 0

Topological Properties
Globularity: 0.131056	Sterimol/B1: 2.39883	Sterimol/B2: 3.37836	Sterimol/B3: 5.284
Sterimol/B4: 7.56289	Sterimol/L: 15.8104

Surface and Volume Properties
Accessible surface: 576.388	Positive charged surface: 351.198	Negative charged surface: 220.169	Volume: 333.75
Hydrophobic surface: 458.564	Hydrophilic surface: 117.824

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.